methyl 2-[4-[(3-methoxyphenyl)methylcarbamothioylamino]phenyl]acetate

C18H20N2O3S — CID 945291

IUPACmethyl 2-[4-[(3-methoxyphenyl)methylcarbamothioylamino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NCc2cccc(OC)c2)cc1
InChIInChI=1S/C18H20N2O3S/c1-22-16-5-3-4-14(10-16)12-19-18(24)20-15-8-6-13(7-9-15)11-17(21)23-2/h3-10H,11-12H2,1-2H3,(H2,19,20,24)
InChIKeyIYQYUSIMCJCILI-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.90
Rot. Bonds6

About methyl 2-[4-[(3-methoxyphenyl)methylcarbamothioylamino]phenyl]acetate

methyl 2-[4-[(3-methoxyphenyl)methylcarbamothioylamino]phenyl]acetate (PubChem CID 945291) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is methyl 2-[4-[(3-methoxyphenyl)methylcarbamothioylamino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(3-methoxyphenyl)methylcarbamothioylamino]phenyl]acetate
PubChem CID945291
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Namemethyl 2-[4-[(3-methoxyphenyl)methylcarbamothioylamino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NCc2cccc(OC)c2)cc1
InChIInChI=1S/C18H20N2O3S/c1-22-16-5-3-4-14(10-16)12-19-18(24)20-15-8-6-13(7-9-15)11-17(21)23-2/h3-10H,11-12H2,1-2H3,(H2,19,20,24)
InChIKeyIYQYUSIMCJCILI-UHFFFAOYSA-N
XLogP2.90
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3-methoxyphenyl)methylcarbamothioylamino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(3-methoxyphenyl)methylcarbamothioylamino]phenyl]acetate (CID 945291) is methyl 2-[4-[(3-methoxyphenyl)methylcarbamothioylamino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(3-methoxyphenyl)methylcarbamothioylamino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(3-methoxyphenyl)methylcarbamothioylamino]phenyl]acetate is COC(=O)Cc1ccc(NC(=S)NCc2cccc(OC)c2)cc1.
What is the InChIKey of methyl 2-[4-[(3-methoxyphenyl)methylcarbamothioylamino]phenyl]acetate?
The InChIKey is IYQYUSIMCJCILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-22-16-5-3-4-14(10-16)12-19-18(24)20-15-8-6-13(7-9-15)11-17(21)23-2/h3-10H,11-12H2,1-2H3,(H2,19,20,24).
What are the key properties of methyl 2-[4-[(3-methoxyphenyl)methylcarbamothioylamino]phenyl]acetate?
methyl 2-[4-[(3-methoxyphenyl)methylcarbamothioylamino]phenyl]acetate has a molecular weight of 344.44 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3-methoxyphenyl)methylcarbamothioylamino]phenyl]acetate is sourced from PubChem (CID 945291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).